N-[2-chloro-4-(ethylaminomethyl)phenyl]-N,1-dimethylpiperidin-3-amine

C16H26ClN3 — CID 81148886

IUPACN-[2-chloro-4-(ethylaminomethyl)phenyl]-N,1-dimethylpiperidin-3-amine
SMILESCCNCc1ccc(N(C)C2CCCN(C)C2)c(Cl)c1
InChIInChI=1S/C16H26ClN3/c1-4-18-11-13-7-8-16(15(17)10-13)20(3)14-6-5-9-19(2)12-14/h7-8,10,14,18H,4-6,9,11-12H2,1-3H3
InChIKeyJGTBLTPQXIGHEX-UHFFFAOYSA-N
MW295.86 g/mol
LogP2.98
Rot. Bonds5

About N-[2-chloro-4-(ethylaminomethyl)phenyl]-N,1-dimethylpiperidin-3-amine

N-[2-chloro-4-(ethylaminomethyl)phenyl]-N,1-dimethylpiperidin-3-amine (PubChem CID 81148886) has the molecular formula C16H26ClN3 and a molecular weight of 295.86 g/mol. Its IUPAC name is N-[2-chloro-4-(ethylaminomethyl)phenyl]-N,1-dimethylpiperidin-3-amine.

Molecular Properties

Compound NameN-[2-chloro-4-(ethylaminomethyl)phenyl]-N,1-dimethylpiperidin-3-amine
PubChem CID81148886
Molecular FormulaC16H26ClN3
Molecular Weight295.86 g/mol
Exact Mass295.18
IUPAC NameN-[2-chloro-4-(ethylaminomethyl)phenyl]-N,1-dimethylpiperidin-3-amine
SMILESCCNCc1ccc(N(C)C2CCCN(C)C2)c(Cl)c1
InChIInChI=1S/C16H26ClN3/c1-4-18-11-13-7-8-16(15(17)10-13)20(3)14-6-5-9-19(2)12-14/h7-8,10,14,18H,4-6,9,11-12H2,1-3H3
InChIKeyJGTBLTPQXIGHEX-UHFFFAOYSA-N
XLogP2.98
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.86
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-cyclohexyl-N-ethyl-4-(ethylaminomethyl)aniline
CID 81148757
N-[2-(2-aminoethyl)-4-chlorophenyl]-N,1-dimethylpiperidin-3-amine
CID 114860797
2-chloro-N-cyclopentyl-4-[(cyclopropylamino)methyl]-N-methylaniline
CID 81149552
2-[2-chloro-N-cyclopentyl-4-(ethylaminomethyl)anilino]acetamide
CID 81144136
4-(ethylaminomethyl)-N,2-dimethyl-N-[(1-methylpyrrolidin-3-yl)methyl]aniline
CID 63273977
N-[4-(ethylaminomethyl)-2-fluorophenyl]-N-methylcycloheptanamine
CID 43614292
N-[[4-(1-methylpiperidin-3-yl)phenyl]methyl]ethanamine
CID 116988181
N,1-dimethyl-N-[2-(propylaminomethyl)phenyl]piperidin-3-amine
CID 62545562
N-[2-(chloromethyl)-4-fluorophenyl]-N,1-dimethylpiperidin-3-amine
CID 62546260
2-chloro-4-(ethylaminomethyl)-N-methyl-N-propan-2-ylaniline
CID 81149614
N-[4-bromo-2-[1-(ethylamino)ethyl]phenyl]-N,1-dimethylpiperidin-3-amine
CID 82955224
N-(cyclobutylmethyl)-4-(ethylaminomethyl)-2-fluoro-N-methylaniline
CID 62860466

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(ethylaminomethyl)phenyl]-N,1-dimethylpiperidin-3-amine?
The IUPAC name of N-[2-chloro-4-(ethylaminomethyl)phenyl]-N,1-dimethylpiperidin-3-amine (CID 81148886) is N-[2-chloro-4-(ethylaminomethyl)phenyl]-N,1-dimethylpiperidin-3-amine.
What is the SMILES notation for N-[2-chloro-4-(ethylaminomethyl)phenyl]-N,1-dimethylpiperidin-3-amine?
The canonical SMILES for N-[2-chloro-4-(ethylaminomethyl)phenyl]-N,1-dimethylpiperidin-3-amine is CCNCc1ccc(N(C)C2CCCN(C)C2)c(Cl)c1.
What is the InChIKey of N-[2-chloro-4-(ethylaminomethyl)phenyl]-N,1-dimethylpiperidin-3-amine?
The InChIKey is JGTBLTPQXIGHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3/c1-4-18-11-13-7-8-16(15(17)10-13)20(3)14-6-5-9-19(2)12-14/h7-8,10,14,18H,4-6,9,11-12H2,1-3H3.
What are the key properties of N-[2-chloro-4-(ethylaminomethyl)phenyl]-N,1-dimethylpiperidin-3-amine?
N-[2-chloro-4-(ethylaminomethyl)phenyl]-N,1-dimethylpiperidin-3-amine has a molecular weight of 295.86 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(ethylaminomethyl)phenyl]-N,1-dimethylpiperidin-3-amine is sourced from PubChem (CID 81148886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).